5-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 666700
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nn2c(c1)CN(Cc1n(ccn1)CC)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CCn1ccnc1CN1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-2-25-8-7-21-18(25)14-24-9-10-26-16(13-24)11-17(23-26)19(27)22-12-15-5-3-4-6-20-15/h3-8,11H,2,9-10,12-14H2,1H3,(H,22,27)
• InChIKey: SOALTGMPAFAQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(1-ethylimidazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.902646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16403313
• LogD (pH = 7.4): 0.3815146
• Log P: 0.39907166
• 摩尔折射率: 113.4889 cm^3
• 极化性: 38.615604 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.34
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6